3-benzylpentan-2-yl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate

C26H37NO6S — CID 145118419

IUPAC3-benzylpentan-2-yl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
SMILESCCC(Cc1ccccc1)C(C)OC(=O)C1CCCCN1C(=O)C(=O)C1(O)OC(S)CCC1C
InChIInChI=1S/C26H37NO6S/c1-4-20(16-19-10-6-5-7-11-19)18(3)32-25(30)21-12-8-9-15-27(21)24(29)23(28)26(31)17(2)13-14-22(34)33-26/h5-7,10-11,17-18,20-22,31,34H,4,8-9,12-16H2,1-3H3
InChIKeyYTVFOZXLZFHWSF-UHFFFAOYSA-N
MW491.65 g/mol
LogP3.53
Rot. Bonds8

About 3-benzylpentan-2-yl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate

3-benzylpentan-2-yl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate (PubChem CID 145118419) has the molecular formula C26H37NO6S and a molecular weight of 491.65 g/mol. Its IUPAC name is 3-benzylpentan-2-yl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name3-benzylpentan-2-yl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
PubChem CID145118419
Molecular FormulaC26H37NO6S
Molecular Weight491.65 g/mol
Exact Mass491.23
IUPAC Name3-benzylpentan-2-yl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
SMILESCCC(Cc1ccccc1)C(C)OC(=O)C1CCCCN1C(=O)C(=O)C1(O)OC(S)CCC1C
InChIInChI=1S/C26H37NO6S/c1-4-20(16-19-10-6-5-7-11-19)18(3)32-25(30)21-12-8-9-15-27(21)24(29)23(28)26(31)17(2)13-14-22(34)33-26/h5-7,10-11,17-18,20-22,31,34H,4,8-9,12-16H2,1-3H3
InChIKeyYTVFOZXLZFHWSF-UHFFFAOYSA-N
XLogP3.53
TPSA93.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-benzylpentan-2-yl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-hydroxyphenyl)methyl]pentan-2-yl 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145119122
1-(4,5-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145119136
ethane;1-(5-hydroxy-4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145118434
[4-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145118429
[4-(3,4-dihydroxycyclohexyl)-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 163880072
[1-(3,4-dimethoxyphenyl)-4-methylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 166735762
[(3S,4R)-4-benzyl-2-methylhexan-3-yl] (2S)-1-[2-[(2S,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 158698803
[(2R,3S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 155264336
[(E)-6-hydroxy-3,5-dimethylhept-3-en-2-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145119133
[1-(3-hydroxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 121479731
ethane;(6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl) 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145118460
[(E)-4-(4-hydroxy-3-methoxycyclohexen-1-yl)but-3-en-2-yl] 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145118443

Frequently Asked Questions

What is the IUPAC name of 3-benzylpentan-2-yl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?
The IUPAC name of 3-benzylpentan-2-yl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate (CID 145118419) is 3-benzylpentan-2-yl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate.
What is the SMILES notation for 3-benzylpentan-2-yl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?
The canonical SMILES for 3-benzylpentan-2-yl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate is CCC(Cc1ccccc1)C(C)OC(=O)C1CCCCN1C(=O)C(=O)C1(O)OC(S)CCC1C.
What is the InChIKey of 3-benzylpentan-2-yl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?
The InChIKey is YTVFOZXLZFHWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO6S/c1-4-20(16-19-10-6-5-7-11-19)18(3)32-25(30)21-12-8-9-15-27(21)24(29)23(28)26(31)17(2)13-14-22(34)33-26/h5-7,10-11,17-18,20-22,31,34H,4,8-9,12-16H2,1-3H3.
What are the key properties of 3-benzylpentan-2-yl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?
3-benzylpentan-2-yl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate has a molecular weight of 491.65 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylpentan-2-yl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 145118419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).